%VERSION VERSION_STAMP = V0001.000 DATE = 01/12/17 15:32:17 %FLAG TITLE %FORMAT(20a4) hexanoic %FLAG POINTERS %FORMAT(10I8) 20 6 12 7 27 7 42 10 0 0 99 1 7 7 10 6 9 12 6 0 0 0 0 0 0 0 0 0 20 0 0 %FLAG ATOM_NAME %FORMAT(20a4) C1 C2 C3 C4 C5 C6 O1 O2 H1 H2 H3 H4 H5 H6 H7 H8 H9 H10 H11 H12 %FLAG CHARGE %FORMAT(5E16.8) -1.70014059E+00 -1.45231731E+00 -1.45960623E+00 -1.34480574E+00 -3.15610236E+00 1.13379151E+01 -8.81777097E+00 -1.06655122E+01 6.19558200E-01 6.19558200E-01 6.19558200E-01 7.81736670E-01 7.81736670E-01 7.05203010E-01 7.05203010E-01 1.11884922E+00 1.11884922E+00 1.25551647E+00 1.25551647E+00 7.67705499E+00 %FLAG ATOMIC_NUMBER %FORMAT(10I8) 6 6 6 6 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 %FLAG MASS %FORMAT(5E16.8) 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 %FLAG ATOM_TYPE_INDEX %FORMAT(10I8) 1 1 1 1 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 6 %FLAG NUMBER_EXCLUDED_ATOMS %FORMAT(10I8) 10 12 14 12 10 7 4 3 4 3 2 3 2 3 2 3 2 1 1 1 %FLAG NONBONDED_PARM_INDEX %FORMAT(10I8) 1 2 4 7 11 16 2 3 5 8 12 17 4 5 6 9 13 18 7 8 9 10 14 19 11 12 13 14 15 20 16 17 18 19 20 21 %FLAG RESIDUE_LABEL %FORMAT(20a4) MOL %FLAG RESIDUE_POINTER %FORMAT(10I8) 1 %FLAG BOND_FORCE_CONSTANT %FORMAT(5E16.8) 3.03100000E+02 3.37300000E+02 3.28300000E+02 6.48000000E+02 4.66400000E+02 3.69600000E+02 %FLAG BOND_EQUIL_VALUE %FORMAT(5E16.8) 1.53500000E+00 1.09200000E+00 1.50800000E+00 1.21400000E+00 1.30600000E+00 9.74000000E-01 %FLAG ANGLE_FORCE_CONSTANT %FORMAT(5E16.8) 6.32100000E+01 4.63700000E+01 6.37900000E+01 6.80300000E+01 6.98400000E+01 4.72000000E+01 5.11900000E+01 7.73800000E+01 3.94300000E+01 %FLAG ANGLE_EQUIL_VALUE %FORMAT(5E16.8) 1.93085858E+00 1.92073567E+00 1.92911325E+00 2.14867576E+00 1.95826026E+00 1.91427794E+00 1.87396082E+00 2.14466150E+00 1.89106506E+00 %FLAG DIHEDRAL_FORCE_CONSTANT %FORMAT(5E16.8) 2.00000000E-01 2.50000000E-01 1.80000000E-01 1.60000000E-01 1.55555556E-01 0.00000000E+00 2.30000000E+00 8.00000000E-01 8.00000000E-02 1.90000000E+00 1.50000000E-01 1.10000000E+00 %FLAG DIHEDRAL_PERIODICITY %FORMAT(5E16.8) 1.00000000E+00 2.00000000E+00 3.00000000E+00 3.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 %FLAG DIHEDRAL_PHASE %FORMAT(5E16.8) 3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 3.14159400E+00 0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00 %FLAG SCEE_SCALE_FACTOR %FORMAT(5E16.8) 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 0.00000000E+00 %FLAG SCNB_SCALE_FACTOR %FORMAT(5E16.8) 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 %FLAG SOLTY %FORMAT(5E16.8) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_ACOEF %FORMAT(5E16.8) 1.04308023E+06 9.24822270E+05 8.19971662E+05 6.47841731E+05 5.74393458E+05 3.79876399E+05 7.91544157E+05 7.01803794E+05 4.71003287E+05 5.81803229E+05 9.71708117E+04 8.61541883E+04 5.44261042E+04 6.82786631E+04 7.51607703E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG LENNARD_JONES_BCOEF %FORMAT(5E16.8) 6.75612247E+02 5.99015525E+02 5.31102864E+02 6.26720080E+02 5.55666448E+02 5.64885984E+02 6.93079947E+02 6.14502845E+02 6.29300710E+02 6.99746810E+02 1.26919150E+02 1.12529845E+02 1.11805549E+02 1.25287818E+02 2.17257828E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 %FLAG BONDS_INC_HYDROGEN %FORMAT(10I8) 0 24 2 0 27 2 0 30 2 3 33 2 3 36 2 6 39 2 6 42 2 9 45 2 9 48 2 12 51 2 12 54 2 21 57 6 %FLAG BONDS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 1 3 6 1 6 9 1 9 12 1 12 15 3 15 18 4 15 21 5 %FLAG ANGLES_INC_HYDROGEN %FORMAT(10I8) 0 3 33 2 0 3 36 2 3 0 24 2 3 0 27 2 3 0 30 2 3 6 39 2 3 6 42 2 6 3 33 2 6 3 36 2 6 9 45 2 6 9 48 2 9 6 39 2 9 6 42 2 9 12 51 2 9 12 54 2 12 9 45 2 12 9 48 2 15 12 51 6 15 12 54 6 15 21 57 7 24 0 27 9 24 0 30 9 27 0 30 9 33 3 36 9 39 6 42 9 45 9 48 9 51 12 54 9 %FLAG ANGLES_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 1 3 6 9 1 6 9 12 1 9 12 15 3 12 15 18 4 12 15 21 5 18 15 21 8 %FLAG DIHEDRALS_INC_HYDROGEN %FORMAT(10I8) 0 3 6 39 4 0 3 6 42 4 3 6 9 45 4 3 6 9 48 4 24 0 3 6 4 27 0 3 6 4 30 0 3 6 4 6 9 12 51 4 6 9 12 54 4 9 6 3 33 4 9 6 3 36 4 12 9 6 39 4 12 9 6 42 4 12 15 21 57 7 15 12 9 45 5 15 12 9 48 5 18 15 12 51 8 18 15 -12 51 9 18 15 12 54 8 18 15 -12 54 9 18 15 21 57 10 18 15 -21 57 7 21 15 12 51 6 21 15 12 54 6 24 0 3 33 11 24 0 3 36 11 27 0 3 33 11 27 0 3 36 11 30 0 3 33 11 30 0 3 36 11 33 3 6 39 11 33 3 6 42 11 36 3 6 39 11 36 3 6 42 11 39 6 9 45 11 39 6 9 48 11 42 6 9 45 11 42 6 9 48 11 45 9 12 51 11 45 9 12 54 11 48 9 12 51 11 48 9 12 54 11 %FLAG DIHEDRALS_WITHOUT_HYDROGEN %FORMAT(10I8) 0 3 6 9 1 0 3 -6 9 2 0 3 -6 9 3 3 6 9 12 1 3 6 -9 12 2 3 6 -9 12 3 6 9 12 15 5 9 12 15 18 6 9 12 15 21 6 12 18 -15 -21 12 %FLAG EXCLUDED_ATOMS_LIST %FORMAT(10I8) 2 3 4 9 10 11 12 13 14 15 3 4 5 9 10 11 12 13 14 15 16 17 4 5 6 9 10 11 12 13 14 15 16 17 18 19 5 6 7 8 12 13 14 15 16 17 18 19 6 7 8 14 15 16 17 18 19 20 7 8 16 17 18 19 20 8 18 19 20 18 19 20 10 11 12 13 11 12 13 12 13 13 14 15 14 15 15 16 17 16 17 17 18 19 18 19 19 0 0 %FLAG HBOND_ACOEF %FORMAT(5E16.8) %FLAG HBOND_BCOEF %FORMAT(5E16.8) %FLAG HBCUT %FORMAT(5E16.8) %FLAG AMBER_ATOM_TYPE %FORMAT(20a4) c3 c3 c3 c3 c3 c o oh hc hc hc hc hc hc hc hc hc hc hc ho %FLAG TREE_CHAIN_CLASSIFICATION %FORMAT(20a4) BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA BLA %FLAG JOIN_ARRAY %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG IROTAT %FORMAT(10I8) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 %FLAG RADIUS_SET %FORMAT(1a80) modified Bondi radii (mbondi) %FLAG RADII %FORMAT(5E16.8) 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.70000000E+00 1.50000000E+00 1.50000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 1.30000000E+00 8.00000000E-01 %FLAG SCREEN %FORMAT(5E16.8) 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 %FLAG IPOL %FORMAT(1I8) 0